(3-ethenylimino-4-methylpiperazin-1-yl)-methylsulfanylmethanethiol

C9H17N3S2 — CID 123794753

IUPAC(3-ethenylimino-4-methylpiperazin-1-yl)-methylsulfanylmethanethiol
SMILESC=C/N=C1\CN(C(S)SC)CCN1C
InChIInChI=1S/C9H17N3S2/c1-4-10-8-7-12(9(13)14-3)6-5-11(8)2/h4,9,13H,1,5-7H2,2-3H3/b10-8+
InChIKeyRMPXGXALNZQTAI-CSKARUKUSA-N
MW231.39 g/mol
LogP1.35
Rot. Bonds3

About (3-ethenylimino-4-methylpiperazin-1-yl)-methylsulfanylmethanethiol

(3-ethenylimino-4-methylpiperazin-1-yl)-methylsulfanylmethanethiol (PubChem CID 123794753) has the molecular formula C9H17N3S2 and a molecular weight of 231.39 g/mol. Its IUPAC name is (3-ethenylimino-4-methylpiperazin-1-yl)-methylsulfanylmethanethiol.

Molecular Properties

Compound Name(3-ethenylimino-4-methylpiperazin-1-yl)-methylsulfanylmethanethiol
PubChem CID123794753
Molecular FormulaC9H17N3S2
Molecular Weight231.39 g/mol
Exact Mass231.09
IUPAC Name(3-ethenylimino-4-methylpiperazin-1-yl)-methylsulfanylmethanethiol
SMILESC=C/N=C1\CN(C(S)SC)CCN1C
InChIInChI=1S/C9H17N3S2/c1-4-10-8-7-12(9(13)14-3)6-5-11(8)2/h4,9,13H,1,5-7H2,2-3H3/b10-8+
InChIKeyRMPXGXALNZQTAI-CSKARUKUSA-N
XLogP1.35
TPSA18.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.39
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-ethenylimino-4-methylpiperazin-1-yl)-methylsulfanylmethanethiol?
The IUPAC name of (3-ethenylimino-4-methylpiperazin-1-yl)-methylsulfanylmethanethiol (CID 123794753) is (3-ethenylimino-4-methylpiperazin-1-yl)-methylsulfanylmethanethiol.
What is the SMILES notation for (3-ethenylimino-4-methylpiperazin-1-yl)-methylsulfanylmethanethiol?
The canonical SMILES for (3-ethenylimino-4-methylpiperazin-1-yl)-methylsulfanylmethanethiol is C=C/N=C1\CN(C(S)SC)CCN1C.
What is the InChIKey of (3-ethenylimino-4-methylpiperazin-1-yl)-methylsulfanylmethanethiol?
The InChIKey is RMPXGXALNZQTAI-CSKARUKUSA-N. The full InChI is InChI=1S/C9H17N3S2/c1-4-10-8-7-12(9(13)14-3)6-5-11(8)2/h4,9,13H,1,5-7H2,2-3H3/b10-8+.
What are the key properties of (3-ethenylimino-4-methylpiperazin-1-yl)-methylsulfanylmethanethiol?
(3-ethenylimino-4-methylpiperazin-1-yl)-methylsulfanylmethanethiol has a molecular weight of 231.39 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethenylimino-4-methylpiperazin-1-yl)-methylsulfanylmethanethiol is sourced from PubChem (CID 123794753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).